MMsINC Database Search


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MMsINC code: MMs02352515

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1C(C2CCCN3C2=C(C=C(C(OCC)=O)C3=O)C1=O)c1ccncc1

InChI:

InChI=1/C19H18N2O5/c1-2-25-18(23)14-10-13-15-12(4-3-9-21(15)17(14)22)16(26-19(13)24)11-5-7-20-8-6-11/h5-8,10,12,16H,2-4,9H2,1H3/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5757 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.01334	SlogP: 1.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0396941	Sterimol/B1: 3.30883	Sterimol/B2: 3.45	Sterimol/B3: 4.49802
Sterimol/B4: 5.7466	Sterimol/L: 18.114

Surface and Volume Properties
Accessible surface: 573.155	Positive charged surface: 398.077	Negative charged surface: 175.078	Volume: 318.25
Hydrophobic surface: 414.551	Hydrophilic surface: 158.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.